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An Unexpected Role of a Trace Amount of Water in Catalyzing Proton Transfer in Phosphine-Catalyzed (3 + 2) Cycloaddition of Allenoates and Alkenes

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journal contribution
posted on 28.03.2007 by Yuanzhi Xia, Yong Liang, Yuanyuan Chen, Ming Wang, Lei Jiao, Feng Huang, Song Liu, Yahong Li, Zhi-Xiang Yu
Through the joint forces of computation and experiment, the detailed mechanism of the Lu phosphine catalyzed (3 + 2) cycloaddition of allenoates and alkenes has been elucidated. The overall potential energy surface of the Lu (3 + 2) reaction has been computed. More importantly, theory and experiment have confirmed that a trace amount of water plays a critical role in assisting the process of [1,2] proton shift in the Lu reaction.

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